Information card for entry 4029471

Structure parameters

• Formula: C11 H14 N2 O4 S
• Calculated formula: C11 H14 N2 O4 S
• SMILES: c1(c(cccc1)N(=O)=O)S(=O)(=O)N1C([C@H]1C)(C)C
• Title of publication: Possible Reason for the Unusual Regioselectivity in Nucleophilic Ring Opening of Trisubstituted Aziridines under Mildly Basic Conditions.
• Authors of publication: Kelley, Brandon T.; Carroll, Patrick; Joullié, Madeleine M
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 11
• Pages of publication: 5121 - 5133
• a: 7.3131 ± 0.0002 Å
• b: 12.6022 ± 0.0004 Å
• c: 28.2003 ± 0.0009 Å
• α: 90°
• β: 95.198 ± 0.002°
• γ: 90°
• Cell volume: 2588.28 ± 0.14 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No